Dipole moment and conformation of CnH2n+1O(CH2CH2O)mH investigated by the measurements of permittivity and FT-IR spectra in heptane solutions and by ab initio calculations

被引:6
作者
El-Hefnawy, Mohamed [1 ]
Sameshima, Kaori [1 ]
Matsushita, Toshio [1 ]
Tanaka, Reiji [1 ]
机构
[1] Osaka City Univ, Grad Sch Sci, Dept Chem, Sumiyoshi Ku, Osaka 5588585, Japan
关键词
D O I
10.1246/bcsj.79.845
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The apparent dipole moments (mu) of 2-methoxyethanot (C1E1), 2-ethoxyethanol (C2E1), 2-(2-methoxyethoxy)ethanol (C1E2) and 2-(2-ethoxyethoxy)ethanol (C2E2) were determined in heptane solutions for the mole fraction range of 0 < x < 0.03 at T = 298.15 K. To calculate mu values the molar volumes for these solutions and the refractive indices of the pure components were determined at T = 298.15 K. FT-IR spectra for these solutions were also measured at T = 298 K. The conformations of these compounds and that of the dimer of C1E1 were predicted by ab initio calculations. In order to compare the calculated results with experimental, a statistical calculation was performed. The calculated conformers of the isolated molecules correlated well with the experimental results of the dipole moment and the IR spectra.
引用
收藏
页码:845 / 856
页数:12
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